Mrv2104 03222309462D          

 29 31  0  0  1  0            999 V2000
    3.2111    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174   -2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    2.7121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    1.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.2622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -1.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 12 18  1  0  0  0  0
  1 20  1  0  0  0  0
 21  6  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 23  1  0  0  0  0
 14 19  1  0  0  0  0
 19 26  1  0  0  0  0
 26 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002823

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O11S2/c1-8-2-3-9(4-13(8)27-29(22,23)24)14-7-12(18)16-11(17)5-10(6-15(16)25-14)26-28(19,20)21/h2-6,14,17H,7H2,1H3,(H,19,20,21)(H,22,23,24)

> <INCHI_KEY>
TZNFIZDVHGYHGH-UHFFFAOYSA-N

> <FORMULA>
C16H14O11S2

> <MOLECULAR_WEIGHT>
446.4

> <EXACT_MASS>
445.997753619

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.056649713639006

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09775759349516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[5-hydroxy-4-oxo-7-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methylphenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
2.397902747

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.0776812950435186

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7163065062550733

> <JCHEM_PKA_STRONGEST_BASIC>
-4.957395827013173

> <JCHEM_POLAR_SURFACE_AREA>
173.73

> <JCHEM_REFRACTIVITY>
96.31459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{5-[5-hydroxy-4-oxo-7-(sulfooxy)-2,3-dihydro-1-benzopyran-2-yl]-2-methylphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$